<div dir="ltr">Dear Shakiba,<div><br></div><div>The excitation energies are the spectrum already, but you have only calculated a few. </div><div>Laser spectroscopy: basic concepts and instrumentation by Demtroder page 62-66 gives an explanation of how the spectrum is broadened. You can use the dipole moment to calculate radiative rate which leads to the natural uncertainty in the absorption energy.<br></div><div>There are also people that use standard 0.2 eV widening like in this paper: Optical gaps in pristine and heavily doped silicon nanocrystals: DFT versus quantum Monte Carlo benchmarks.</div><div><br></div><div>Mario</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 6, 2020 at 10:30 AM lin xiong <<a href="mailto:xiongl...@gmail.com">xiongl...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi <span style="white-space:nowrap">Shakiba</span><span style="font-weight:700;white-space:nowrap">,</span><div><b style="white-space:nowrap"> </b><span style="white-space:nowrap">You may be able to intercept the two columns of energy </span><span style="white-space:nowrap">and oscillator strength data, and then use a script to expand the data to plot spectrum.</span></div><div><br>在 2019年7月3日星期三 UTC+8下午7:43:21，Mohammad Shakiba写道：<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hello everyone,</div><div><br></div><div>I have done TDDFPT calculation and now I want to plot the results. I don't know how to plot them so that I can obtain the UV-vis spectrum. Can you give me a hint how to plot these results? <br></div><div><br></div><div>Thanks in advance.<br></div><div><br></div><div>The output results are as follows:</div><div><br></div><div> R-TDDFPT states of multiplicity 1<br><br> State Excitation Transition dipole (a.u.) Oscillator<br> number energy (eV) x y z strength (a.u.)<br> ------------------------------------------------------------------------<br> TDDFPT| 1 1.92237 0.0993 -0.1785 -0.1787 0.00347<br> TDDFPT| 2 1.93374 -0.1232 -0.1089 -0.0648 0.00148<br> TDDFPT| 3 1.94894 0.0260 0.3081 -0.1581 0.00576<br> TDDFPT| 4 1.97889 -0.0359 0.4446 0.1197 0.01034<br> TDDFPT| 5 1.99788 0.5138 0.0001 0.3221 0.01800<br><br> Excitation analysis<br><br> State Occupied Virtual Excitation<br> number orbital orbital amplitude<br> ---------------------------------------------------------<br> 1<br> 306 307 0.977252<br> 304 307 0.125801<br> 303 307 -0.102600<br> 305 307 -0.092826<br> 301 307 0.062641<br> 2<br> 305 307 0.968597<br> 304 307 0.193138<br> 302 307 0.107166<br> 303 307 -0.063524<br> 306 307 0.061549<br> 3<br> 304 307 0.933157<br> 303 307 0.254831<br> 305 307 -0.168240<br> 306 307 -0.112838<br> 301 307 0.098231<br> 302 307 0.065486<br> 4<br> 303 307 -0.944904<br> 304 307 0.231175<br> 306 307 -0.128431<br> 302 307 -0.090392<br> 305 307 -0.089811<br> 299 307 0.068903<br> 301 307 -0.062611<br> 5<br> 302 307 0.971280<br> 305 307 -0.099716<br> 301 307 -0.099289<br> 303 307 -0.088739<br> 298 307 0.080108<br> 304 307 -0.051388<br><br> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1887.836400070522359<br></div><div><br></div></div></blockquote></div></div>
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